[(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C35H41N3O5 — CID 10031210

About [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10031210) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 10031210
• Molecular Formula: C35H41N3O5
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.30
• IUPAC Name: [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C35H41N3O5/c1-5-6-17-29(31(39)32(40)36-24(2)25-13-9-7-10-14-25)37-34(42)43-30-22-38(23-35(30,3)4)33(41)28-20-18-27(19-21-28)26-15-11-8-12-16-26/h7-16,18-21,24,29-30H,5-6,17,22-23H2,1-4H3,(H,36,40)(H,37,42)/t24-,29+,30+/m1/s1
• InChIKey: YQVSOULIGXEKCS-FRDKBHKLSA-N
• XLogP: 5.94
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10031210) is [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

What is the SMILES notation for [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The canonical SMILES for [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The InChIKey is YQVSOULIGXEKCS-FRDKBHKLSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-5-6-17-29(31(39)32(40)36-24(2)25-13-9-7-10-14-25)37-34(42)43-30-22-38(23-35(30,3)4)33(41)28-20-18-27(19-21-28)26-15-11-8-12-16-26/h7-16,18-21,24,29-30H,5-6,17,22-23H2,1-4H3,(H,36,40)(H,37,42)/t24-,29+,30+/m1/s1.

What are the key properties of [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

[(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 583.73 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10031210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).